4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid

• ChemBase编号: 7119
• 分子式: C12H8F3NO2S
• 平均质量: 287.2576296
• 单一同位素质量: 287.02278416
• SMILES: c1c(ccc(c1)c1sc(c(n1)C)C(=O)O)C(F)(F)F
• Canonical SMILES: OC(=O)c1sc(nc1C)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C12H8F3NO2S/c1-6-9(11(17)18)19-10(16-6)7-2-4-8(5-3-7)12(13,14)15/h2-5H,1H3,(H,17,18)
• InChIKey: DRFFZMPSUPHSJN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• IUPAC传统名: 4-methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid
• 别名: 4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid 97%; 4-Methyl-2-[4-(trifluoromethyl)phenyl]-1,3-thiazole-5-carboxylic acid; 4-Methyl-2-(4-(trifluoromethyl)phenyl)thiazole-5-carboxylic acid

登记号

• CAS号: 144059-86-9
• MDL号: MFCD00068105
• PubChem SID: 160970426
• PubChem CID: 2775663

理论计算性质

• Acid pKa: 3.0776472
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0599116
• LogD (pH = 7.4): -0.009284173
• Log P: 3.45605
• 摩尔折射率: 73.9735 cm^3
• 极化性: 23.749292 Å^3
• 极化表面积: 50.19 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 238-241°C; 244 - 246 °C
• 疏水性(logP): 3.816

安全信息

• 保存注意事项: Irritant/Stench
• TSCA收录: false

产品相关信息

• 纯度: >95%; 95%; 95+%; 97%; 98%